MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03650783

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

o1cc(nc1C(N)Cc1ccc(O)cc1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C19H20N4O3/c20-16(11-13-4-6-15(24)7-5-13)19-23-17(12-26-19)18(25)22-10-8-14-3-1-2-9-21-14/h1-7,9,12,16,24H,8,10-11,20H2,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3329 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.18677	SlogP: 2.08564	Reactive groups: 0

Topological Properties
Globularity: 0.0280093	Sterimol/B1: 2.74248	Sterimol/B2: 3.56287	Sterimol/B3: 4.59815
Sterimol/B4: 7.20727	Sterimol/L: 21.0666

Surface and Volume Properties
Accessible surface: 659.651	Positive charged surface: 419.904	Negative charged surface: 239.747	Volume: 337
Hydrophobic surface: 481.591	Hydrophilic surface: 178.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.